6-(piperidin-4-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 769953
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN2CCSCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCSCC1)C1CCNCC1
• InChI: InChI=1S/C20H26N4OS/c25-19-13-18(16-5-7-21-8-6-16)22-20(23-19)17-3-1-15(2-4-17)14-24-9-11-26-12-10-24/h1-4,13,16,21H,5-12,14H2,(H,22,23,25)
• InChIKey: AZZQPZVDPUCTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-4-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(piperidin-4-yl)-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-piperidin-4-yl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.065569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1124964
• LogD (pH = 7.4): -1.4974436
• Log P: 0.72183704
• Molar Refractivity: 109.9679 cm^3
• Polarizability: 41.718414 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4